[(2S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-undecanoyloxypropyl] dodecanoate

C32H60O9 — CID 171662173

IUPAC[(2S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-undecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCC
InChIInChI=1S/C32H60O9/c1-4-6-8-10-12-14-16-17-19-21-27(33)38-23-26(24-39-32-31(37)30(36)29(35)25(3)40-32)41-28(34)22-20-18-15-13-11-9-7-5-2/h25-26,29-32,35-37H,4-24H2,1-3H3/t25-,26-,29-,30+,31-,32+/m1/s1
InChIKeyIRENYXQOQKNIDQ-CPYLTBOFSA-N
MW588.82 g/mol
LogP5.74
Rot. Bonds25

About [(2S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-undecanoyloxypropyl] dodecanoate

[(2S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-undecanoyloxypropyl] dodecanoate (PubChem CID 171662173) has the molecular formula C32H60O9 and a molecular weight of 588.82 g/mol. Its IUPAC name is [(2S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-undecanoyloxypropyl] dodecanoate.

Molecular Properties

Compound Name[(2S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-undecanoyloxypropyl] dodecanoate
PubChem CID171662173
Molecular FormulaC32H60O9
Molecular Weight588.82 g/mol
Exact Mass588.42
IUPAC Name[(2S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-undecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCC
InChIInChI=1S/C32H60O9/c1-4-6-8-10-12-14-16-17-19-21-27(33)38-23-26(24-39-32-31(37)30(36)29(35)25(3)40-32)41-28(34)22-20-18-15-13-11-9-7-5-2/h25-26,29-32,35-37H,4-24H2,1-3H3/t25-,26-,29-,30+,31-,32+/m1/s1
InChIKeyIRENYXQOQKNIDQ-CPYLTBOFSA-N
XLogP5.74
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.82
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-undecanoyloxypropyl] dodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(3,4-dihydroxy-5,6-dimethyloxan-2-yl)oxy-2-tetradecanoyloxypropyl] hexadecanoate
CID 155615890
6-[2,3-di(docosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138231387
6-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138121673
(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71464683
[(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tetracosanoate
CID 134784103
[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
CID 133019260
[(2S)-2-octanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate
CID 134163613
3,4,5-trihydroxy-6-(3-icosanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid
CID 138211085
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentadecanoate
CID 134722332
[(2S)-2-decanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] undecanoate
CID 155817576
3,4,5-trihydroxy-6-(3-pentadecanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid
CID 138296077
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentacosanoate
CID 134729880

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-undecanoyloxypropyl] dodecanoate?
The IUPAC name of [(2S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-undecanoyloxypropyl] dodecanoate (CID 171662173) is [(2S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-undecanoyloxypropyl] dodecanoate.
What is the SMILES notation for [(2S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-undecanoyloxypropyl] dodecanoate?
The canonical SMILES for [(2S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-undecanoyloxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCC.
What is the InChIKey of [(2S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-undecanoyloxypropyl] dodecanoate?
The InChIKey is IRENYXQOQKNIDQ-CPYLTBOFSA-N. The full InChI is InChI=1S/C32H60O9/c1-4-6-8-10-12-14-16-17-19-21-27(33)38-23-26(24-39-32-31(37)30(36)29(35)25(3)40-32)41-28(34)22-20-18-15-13-11-9-7-5-2/h25-26,29-32,35-37H,4-24H2,1-3H3/t25-,26-,29-,30+,31-,32+/m1/s1.
What are the key properties of [(2S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-undecanoyloxypropyl] dodecanoate?
[(2S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-undecanoyloxypropyl] dodecanoate has a molecular weight of 588.82 g/mol, XLogP of 5.74, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-undecanoyloxypropyl] dodecanoate is sourced from PubChem (CID 171662173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).